logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05592525

 MMsINC code: MMs03316663
Type: Ionized
Formula: C23H24NO3S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1cc(ccc1C(C)(C)C)C
InChI:   InChI=1/C23H25NO3S/c1-14-6-11-18(23(3,4)5)19(12-14)27-13-16-7-9-17(10-8-16)21-24-15(2)20(28-21)22(25)26/h6-12H,13H2,1-5H3,(H,25,26)/p-1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=89.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -7.63466  SlogP: 4.93334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674975  Sterimol/B1: 2.29995  Sterimol/B2: 3.94216  Sterimol/B3: 4.67881
  Sterimol/B4: 8.64203  Sterimol/L: 19.5709 
 
 Surface and Volume Properties
  Accessible surface: 678.866  Positive charged surface: 391.089  Negative charged surface: 287.777  Volume: 388.375
  Hydrophobic surface: 532.248  Hydrophilic surface: 146.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03316662
PUBCHEM-ZINC05592525